                                                                                
                            ***************                                     
                            **  X T A B  **                                     
                            ***************                                     
                                                                                
                          
            Table of Contents of the Compressed Xtal Library XLIB               
            -----------------------------------------------------               
                           Version: Oct 1992
                                                                                
                                                                                
  The XTAL source code and test data is supplied as file 5 on the XTAL          
  distribution tape in compressed format. The following steps are required to   
  convert this file into separate unblocked and uncompressed files on disc.     
                                                                                
                                                                                
     1. Copy file one from the tape to disc as 'XTAB'. This file contains
        80 character records. For Unix systems use the 'dd' command:  
                   dd if=/dev/nrmt8 of=XTAB ibs=80 cbs=80 conv=unblock 
                                                                                
                                                                                
     2. Copy file two from the tape to disc as 'Install'. This file contains
        80 character records. This file is used to generate the implementation
        scripts for Unix installations.
                                                                                
                                                                                
     3. Copy file three from the tape to disc as 'unblock.f'. This file 
        contains 80 character records. This program may be used to unblock 
        file 5 if a local routine for unblocking (e.g. 'dd' for Unix systems) 
        is unavailable.             
                                                                                
                                                                                
     4. Copy file four from the tape to disc as 'xsel.f'. This file contains
        80 character records. It contains the fortran program for         
        selecting and uncompressing files from file 5.                          
                                                                                
                                                                                
     5. Copy file five from the tape to disc as an unblocked file 'XLIB'. On
        tape this file is "blocked" into 3600 character records (45 lines of 
        80 characters) and is in a "shrink-wrapped" (i.e. blanks removed) 
        format. It is necessary to unblock this file, either while copying 
        from tape (e.g. with 'dd' shown on the next line)  
                dd if=/dev/nrmt8 of=XLIB ibs=3600 cbs=80 conv=unblock   
        or as a separate operation using the supplied program 'unblock.f'.      
        Unblocking will convert the 3600 chr blocks into 80 chr records on disc.
        The unblocked file 'XLIB' contains the library of Xtal source and a 
        variety of other files needed to implement, test and run Xtal.
                                                                                
                                                                                
     6. The program XSEL will be used to remove from XLIB those files needed    
        for implementation at your site. To do this the implementer must        
        indicate which programs and other files are to be extracted using the   
        'selection key' at the front of each filename in XTAB. The keys set     
        in the supplied XTAB are to extract the programs needed to run the      
        small molecule test decks.                                              
                                                                                
        Here is a brief description of the meaning of the selection keys. Note  
        that lines without a '<' in col.1 will be ignored by XSEL.              
                                                                                
        <yes> write this file to disc PROVIDED a file of this name does not     
              already exist.
                                                                                
        <***> write this file to disc (an existing file will be overwritten).   
                                                                                
        <   > or < no> do NOT write this file to disc.
                                                                                
                                                                                
     7. If the extensions used in the Table of Contents section below are not   
        appropriate for your machine (e.g. '.f' should be '.for', etc.) then    
        use the editor to change them to the required construction. If the      
        supplied extensions will work on your machine, please use them (avoid   
        changes to this file where ever possible!). Note that filenames may not 
        exceed twenty two (22) characters in length.                            
                                                                                
                                                                                
     8. If you are not applying the Unix implementation script Install
        compile and link the program XSEL. Before you execute XSEL, ensure      
        that the files XTAB and XLIB are accessible.                            
                                                                                
                                                                                
#------------------------------------------------------------------------------ 
                                                                                
**NOTE** the following data are in fixed format. Do not alter the order or the  
                 column positions of these items in any way!                    
                                                                                
                                                                                
|key| |---o/p-filename-----|                                        |----| lines
                                                                                
                                                                                
<yes> XMACRO                -XTAL macro library                     
<yes> xerror                -XTAL error library                    
<yes> aa.r                  -XTAL nucleus routines                
                                                                 
<yes> ab.r                  -ABSORB                             
<yes> ad.r                  -ADDATM                            
<   > al.r                  -ADDMUL 
<   > am.r                  -APMASK
<   > ap.r                  -ADDPAT << new
<yes> ar.r                  -ADDREF                                  
<   > as.r                  -ABSCAL                                 
<yes> at.r                  -ATABLE                                
<yes> ax.r                  -LSLS   << new
<yes> ay.r                  -LSRES  << new
<yes> az.r                  -LSABS  << new
<   > bf.r                  -BFOURR                               
<yes> bn.r                  -BONDLA                              
<yes> bt.r                  -BONDAT                             
<   > bu.r                  -BUNYIP << test                    
<   > by.r                  -BAYEST                            
<   > cd.r                  -CEDAR
<yes> cf.r                  -CIFIO  (needs 'cifmap' & 'cifreq')
<   > cg.r                  -CHARGE (needs 'profil')         
<yes> cn.r                  -CONTRS                          
<   > cq.r                  -CRITIQ                         
<yes> cr.r                  -CRYLSQ                        
<yes> cu.r                  -CREDUC << new                
<   > cv.r                  -CONVOL                      
<yes> dd.r                  -DIFDAT                     
<   > eb.r                  -EDTBDF
<   > fb.r                  -RFOURR                                 
<yes> fc.r                  -FC                                    
<   > fd.r                  -FODIFF                               
<yes> fe.r                  -REGFE                               
<   > fg.r                  -FOGNU                              
<   > fm.r                  -FOMERG
<   > fo.r                  -FOGEN                             
<   > fr.r                  -RMAP                             
<yes> fs.r                  -FOURR                           
<   > ft.r                  -FOSTAT                         
<yes> ge.r                  -GENEV                         
<yes> gs.r                  -GENSIN                       
<yes> gt.r                  -GENTAN                      
<   > kb.r                  -FINDKB                     
<   > lc.r                  -LATCON                    
<yes> lf.r                  -LISTFC                   
<yes> ls.r                  -LSQPL                   
<   > ma.r                  -MEPHAS << new          
<   > mb.r                  -MAKBRK                 
<   > md.r                  -MERGDS                
<   > me.r                  -MEDENS               
<   > mf.r                  -MEFFIT              
<yes> mh.r                  -MODHKL             
<   > mi.r                  -MIR               
<yes> ml.r                  -MODEL            
<   > mm.r                  -MKMASK
<   > mn.r                  -MOGIN                                   
<   > mo.r                  -MERGOB                                 
<   > mp.r                  -MAPLST
<   > mr.r                  -MERUN                                   
<   > ms.r                  -MESTAR
<   > mt.r                  -MIND   << new (Sun specific)
<   > mu.r                  -MULIST                                 
<yes> mv.r                  -MOLVU  << new                         
<yes> nc.r                  -NEWCEL << new                        
<   > ni.r                  -NICNAK                              
<yes> nm.r                  -NEWMAN                             
<yes> or.r                  -ORTEP                             
<   > pc.r                  -PRECED (needs 'prodic')        
<   > pd.r                  -PROATM                           
<yes> pe.r                  -PATSEE 
<   > pf.r                  -PERFAC                          
<yes> pg.r                  -PIG                            
<   > ph.r                  -PHONYD                        
<   > pi.r                  -PEAKIN                       
<   > pn.r                  -PARTN  (needs 'profil')    
<yes> pp.r                  -PEKPIK                     
<   > ps.r                  -PHACMP
<   > pt.r                  -PLOT                      
<yes> pv.r                  -PREVUE << new
<yes> px.r                  -PLOTX                    
<   > qf.r                  -PROLSQ 
<   > qn.r                  -PROTIN (needs 'prores')
<yes> rb.r                  -RIGBOD                  
<   > rc.r                  -RCALC  
<yes> re.r                  -REFM90                 
<yes> rf.r                  -REFCAL << new         
<   > rm.r                  -REMSET               
<yes> rs.r                  -RSCAN               
<   > rv.r                  -REVIEW             
<   > rw.r                  -REGWT             
<   > sc.r                  -SCALE1           
<yes> sh.r                  -SHELIN          
<yes> si.r                  -SIMPEL         
<   > sk.r                  -SKLOUT
<yes> sl.r                  -SLANT         
<   > sm.r                  -SIMWGT
<yes> sr.r                  -SORTRF       
<yes> sx.r                  -STARTX      
<yes> vf.r                  -VUFILE
<yes> vu.r                  -VUBDF                                   
<yes> xt.r                  -XTINCT << new

<yes> x11lib.c              _X11 library (pg.r,pv.r,px.r)
                                                                                
<   > profil                -Profile data base    (for cg.r & pn.r) 
<   > prodic                -Protein dictionary          (for pc.r)
<   > prores                -Protein restraint groups    (for qn.r)
<yes> cifmap                -CIF mapping to xtal bdf     (for cf.r)
<yes> cifreq                -CIF std Acta request file   (for cf.r) 

<   > quasar                -CIF checking program quasar.f+common  
<   > cyclops               -CIF validator program cyclops.f+common 
<   > ciftbx                -CIF fortran tool box for applications  
<   > cifdic                -CIF Core Dictionary 'cifdic.C91'
<yes> difrac                -convert diffr files to SCFS format
                                                                                
<yes> p6122.d               -test input file (small mol. hi symm)  
<yes> p6122.l               -test listing (80 cols only)          
<yes> saly.d                -test input file (small mol. lo symm)
<yes> saly.l                -test listing (80 cols only)        
<yes> diam.d                -test input file (direct methods)  
<yes> diam.l                -test listing (80 cols only)      
<yes> ags4.d                -test input file (refine abs config)    
<yes> ags4.l                -test listing (80 cols only)           
<yes> lac1.d                -test input file (PATSEE search)      
<yes> lac1.l                -test listing (80 cols only)         
<yes> exampl.d              -test input file (small mol. examples)   
<yes> exampl.l              -test listing (80 cols only)            
                                                                                
<   > tripep.d              -test input file (sample MM CEDAR ref.)
<   > tripep.l              -test listing (80 cols only)          
<   > lyxose.d              -test input file (sample MM MERUN phase)  
<   > lyxose.l              -test listing (80 cols only)             
<   > tridi.d               -test input file (sample MM PROLSQ ref.)
<   > tridi.l               -test listing (80 cols only)           
<   > lysozy.d              -test input file (sample MM MIR sequ.)    
<   > lysozy.l              -test listing (80 cols only)              
<   > bovine.d              -test input file (sample MM MEPHASE run)  
                                                                                
<yes> rfpunx.f              -RFP3.2 (in ftn77 for UNIX OS)           
<   > rfpu64.f              -RFP3.2 (in ftn77 for UNIX CRAY Unicos)  
<   > rfpvms.f              -RFP3.2 (in ftn77 for VAX/VMS OS)       
<   > rfpcra.f              -RFP3.2 (in ftn77 for non-Unix CRAY)    
<   > rfpibm.f              -RFP3.2 (in ftn77 for non-Unix IBM)    
<   > rfpsie.f              -RFP3.2 (in ftn77 for non-Unix SIEMENS)
<   > rfpmic.f              -RFP3.2 (in ftn77 for MicroSoft PC)       
                                                                                
<   > rfp.r                 -RFP    (RFPP       in ratmac)         
<   > rft.r                 -RFT    (RFPTIDY    in ratmac)        
<yes> rfu.r                 -RFU    (RFPUPDATE  in ratmac)       
<   > rfx.r                 -RFX    (RFPXTRACT  in ratmac)      
                                                                                
<yes> impl.unx              -Xtal implementation guide for Unix OS
<yes> impl.vms              -Xtal implementation guide for VMS  OS
<   >                       -this is the soft end-of-file for XSEL              

